PubChemLite - 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid (C38H56O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+

InChIKey

YSZSVGFMAJXGMQ-FRICUITQSA-N

Compound name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	577.42513	248.1
[M+Na]+	599.40707	250.4
[M+NH4]+	594.45167	249.0
[M+K]+	615.38101	248.7
[M-H]-	575.41057	242.2
[M+Na-2H]-	597.39252	249.9
[M]+	576.41730	246.6
[M]-	576.41840	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.42513

248.1

[M+Na]+

599.40707

250.4

[M+NH4]+

594.45167

249.0

[M+K]+

615.38101

248.7

[M-H]-

575.41057

242.2

[M+Na-2H]-

597.39252

249.9

[M]+

576.41730

246.6

[M]-

576.41840

246.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe